CID 101169

2-hydroxypropyl benzoate

Structural Information

Molecular Formula
C10H12O3
SMILES
CC(COC(=O)C1=CC=CC=C1)O
InChI
InChI=1S/C10H12O3/c1-8(11)7-13-10(12)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3
InChIKey
SCYRDAWUOAHQIE-UHFFFAOYSA-N
Compound name
2-hydroxypropyl benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

458
Patents

180.07864 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08592 138.2
[M+Na]+ 203.06786 144.5
[M-H]- 179.07136 140.4
[M+NH4]+ 198.11246 157.3
[M+K]+ 219.04180 143.4
[M+H-H2O]+ 163.07590 132.5
[M+HCOO]- 225.07684 159.9
[M+CH3COO]- 239.09249 177.9
[M+Na-2H]- 201.05331 142.9
[M]+ 180.07809 138.9
[M]- 180.07919 138.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe